Molecule card · MolClass #23535

ZINC21953597

ZINC21953597: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: ZINC21953597Metabolite Likeness · compound_name
MolClass ID: 23535
InChIKey: QKUVWPUMDUHPOZ-UHFFFAOYSA-M
Canonical SMILES: Cc1nn(c(C)c1(CC(=O)[O-]))c2ccc(nn2)Cl
Standard InChI: InChI=1S/C11H11ClN4O2/c1-6-8(5-11(17)18)7(2)16(15-6)10-4-3-9(12)13-14-10/h3-4H,5H2,1-2H3,(H,17,18)/p-1
Stored Murcko scaffold: n1nc(ccc1)-n2nccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1093273#14812
1983510#15020
3124302#15046

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.838; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · ZINC21953597